Information card for entry 2221674

Structure parameters

• Formula: C16 H10 N4 O4
• Calculated formula: C16 H10 N4 O4
• SMILES: n1c(c(C(=O)OC)ccc1C#N)c1nc(ccc1C(=O)OC)C#N
• Title of publication: Dimethyl 6,6'-dicyano-2,2'-bipyridine-3,3'-dicarboxylate
• Authors of publication: He, Xiao; Qu, Gui-Rong; Deng, Dongsheng; Ji, Baoming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o985
• a: 8.201 ± 0.003 Å
• b: 10.302 ± 0.006 Å
• c: 10.768 ± 0.003 Å
• α: 109.148 ± 0.004°
• β: 106.091 ± 0.003°
• γ: 100.404 ± 0.005°
• Cell volume: 787.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes